Methyl 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
| Internal ID | 7fa209de-60b4-43ed-b0ce-0e9a2a9628d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28) |
| InChI Key | FZFYFSUIOSWLHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29NO7 |
| Molecular Weight | 431.50 g/mol |
| Exact Mass | 431.19440226 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of Methyl 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/412dbee0-8564-11ee-9a08-991f19088872.jpg "2D Structure of Methyl 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7815 | 78.15% |
| Caco-2 | - | 0.6794 | 67.94% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5822 | 58.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8510 | 85.10% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9389 | 93.89% |
| P-glycoprotein inhibitior | + | 0.6858 | 68.58% |
| P-glycoprotein substrate | - | 0.5090 | 50.90% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8842 | 88.42% |
| CYP3A4 inhibition | - | 0.9655 | 96.55% |
| CYP2C9 inhibition | - | 0.8628 | 86.28% |
| CYP2C19 inhibition | - | 0.8755 | 87.55% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | + | 0.4892 | 48.92% |
| CYP inhibitory promiscuity | - | 0.9078 | 90.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5386 | 53.86% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9533 | 95.33% |
| Skin irritation | - | 0.7634 | 76.34% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | + | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8338 | 83.38% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5139 | 51.39% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7946 | 79.46% |
| Acute Oral Toxicity (c) | III | 0.5406 | 54.06% |
| Estrogen receptor binding | + | 0.8115 | 81.15% |
| Androgen receptor binding | + | 0.5432 | 54.32% |
| Thyroid receptor binding | + | 0.7460 | 74.60% |
| Glucocorticoid receptor binding | + | 0.6585 | 65.85% |
| Aromatase binding | + | 0.6535 | 65.35% |
| PPAR gamma | + | 0.7847 | 78.47% |
| Honey bee toxicity | - | 0.7444 | 74.44% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.9406 | 94.06% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.49% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.13% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.73% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.99% | 85.14% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 88.74% | 80.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.74% | 97.28% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.03% | 89.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.29% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.89% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.87% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.40% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.18% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.14% | 86.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.14% | 91.07% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.83% | 98.59% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.13% | 85.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 53436785 |
| LOTUS | LTS0141250 |
| wikiData | Q104166922 |